15604247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 2 9 11 14 17 33 17 8 14 25 10 14 26 9 10 18 12 19 11 20 21 22 13 23 24 15 27 28 16 29 30 17 31 32 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 11 -1 3 1 8 6 10 9 18 2 1 9 1 8 12 19 3 1 10 7 11 8 20 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.3549 2.5313 2.9036 -6.1649 -5.3581 1.4789 3.6989 1.6106 1.0369 3.1324 3.5852 -0.271 -1.4148 2.7165 -2.7693 -3.8867 -5.1841 1.1206 0.9046 3.445 3.566 4.5803 -0.5729 -0.1416 0.5927 4.6914 -1.1451 -1.5371 -3.0504 -2.6628 -4.0591 -3.601 -7.0109 -1.9879 -1.144 2.746 0.7703 -0.0157 1.2082 1.0122 0.0811 -1.2311 -0.075 -1.4337 -1.1158 -0.5245 1.7709 -0.4355 0.1067 0.2677 0.3635 -1.9268 0.0678 -2.1755 -1.4244 -2.1133 -0.5167 1.5965 1.2198 0.4811 -1.1332 -1.4303 0.2025 -0.5782 1.0884 0.8748 0.5984 1.8263 0.9737 -0.7134 1.2585 -0.0724 -0.3865 -0.9735 -0.4304 -1.1577 -0.6348 0.3326 -0.4961 0.2591 0.2127 -0.6779 0.0815 -1.9119 -1.2692 -2.1972 -1.44 -0.1815 0.6787 1.2429 0.2345 -0.3387 -0.8378 -1.4014 0.5809 1.0993 -1.5151 -1.0716 -0.2279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EE1A1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.4832 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.359 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 18412541016054569031 11471102 20 18412548703914166542 12616999 72 16226056573799516518 13533116 47 17895472515162313547 13955234 65 18412266099298448682 14178342 30 17678454392573146674 14252887 29 14706929527253443478 14863182 85 8070028874445833848 15061688 2 17843113964578710752 16945 1 17986692535382721414 17834072 33 18272929449677168639 18186145 218 18334572451827266279 20645477 70 18342744000601360071 21033648 29 17821719525675816933 212847 35 18261114058199762062 21452121 103 18343576369800787648 21503847 285 18343867709921543221 22289505 5 18336544915462950501 22892500 29 18411983580886563708 23402655 69 18060143179675667156 23559900 14 17918279744327618622 3060560 45 18130794442829251238 4047638 21 18342181076348949622 474 4 18266741461874798189 495365 180 18335133206809773707 5104073 3 18333453140948707035 522135 26 18335984190107493799 5374978 207 18187361000589958745 5895379 119 17130723668549801736 633830 44 18273494581141686503 9999458 23 17240491333824992814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.26 11.02 1.98 1.16 21.96 0.81 -0.24 2.42 0.09 -2.98 -0.62 -0.4 -0.1 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 639.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 96 86 18 72 3 31 69 30 89 90 6 34 99 75 63 98 54 50 5 57 94 73 9 35 66 16 40 97 77 12 26 100 93 15 88 95 92 24 85 29 58 20 61 27 80 68 7 76 32 81 74 19 33 11 49 52 79 46 91 45 62 2 47 59 39 43 87 28 10 25 55 84 67 70 17 51 53 56 4 65 64 71 83 38 41 82 44 78 36 14 48 42 23 22 8 37 21 60 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.11 10 0.3 11 0.19 14 0.69 16 0.06 17 0.66 2 -0.5 25 0.37 26 0.37 3 -0.57 33 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.73 8 0.3 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 5 17 anion 4 12 13 15 16 hydrophobe 5 1 8 9 10 11 rings 5 6 7 8 10 14 rings 17 4 2 2 0 0 0 0 1 3